Molecular docking studies of natural compounds of Ipomoea carnea Jacq. and Lumasiran with target protein glycolate oxidase a novel in-silico insights into hyperoxaluria and urolithiasis management.

Urolithiasis is a prevalent and painful disorder characterized by kidney stone formation which poses significant health and economic challenges worldwide. This research explores the anti-urolithiatic property of various phytoconstituents of Ipomoea carnea jacq. using molecular docking by taking Lumasiran as a standard. A total of sixty-one phytoconstituents were analyzed, among which five compounds- 4'-Hydroxy-3'-methylacetophenone, Campesterol, Lup-20(29)-en-3-one, Salicylaldehyde hydrazine, and Spirosta-5,7-dien-3-yl acetate demonstrated the highest binding affinities toward glycolate oxidase, a key enzyme involved in oxalate metabolism. ADMET analysis highlights compound 4'-Hydroxy-3'-methylacetophenone due to its favorable GI absorption and drug likeness profiles. PASS analysis further indicated significant inhibitory activities against oxidoreductase and peroxidase enzymes, implicated in oxidative stress mediated urinary stone formation. Structural modifications in Campesterol and Lup-20(29)-en-3-one recommended to enhance their therapeutic efficacy. These findings suggest that the identified phytoconstituents have the potential to serve as lead compounds in the development of novel therapeutics for managing hyperoxaluria-induced urolithiasis.